Information card for entry 7211358

Structure parameters

• Formula: C20 H22 N8 S2
• Calculated formula: C20 H22 N8 S2
• SMILES: c1cccc(n1)SCc1cn(CCCCn2cc(CSc3ccccn3)nn2)nn1
• Title of publication: Tuning the Zn(ii) coordination assembly by adjusting the spacers of 2-pyridylthiomethyl functionalized 1,2,3-triazoles
• Authors of publication: Jiang, Lu; Wang, Zhe; Bai, Shi-Qiang; Hor, T. S. Andy
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 10451
• a: 5.512 ± 0.002 Å
• b: 25.524 ± 0.01 Å
• c: 7.743 ± 0.003 Å
• α: 90°
• β: 109.287 ± 0.009°
• γ: 90°
• Cell volume: 1028.2 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No